CID 565444

1,2,4-trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one

Structural Information

Molecular Formula
C12H19NO3
SMILES
CC1C2CCCC(C2=O)(C(C1[N+](=O)[O-])C)C
InChI
InChI=1S/C12H19NO3/c1-7-9-5-4-6-12(3,11(9)14)8(2)10(7)13(15)16/h7-10H,4-6H2,1-3H3
InChIKey
YAQCJOZXWLXCHO-UHFFFAOYSA-N
Compound name
1,2,4-trimethyl-3-nitrobicyclo[3.3.1]nonan-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.13649 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.143766 148.5
[M+Na]+ 248.125708 154.8
[M-H]- 224.129214 151.1
[M+NH4]+ 243.170313 170.0
[M+K]+ 264.099648 148.9
[M+H-H2O]+ 208.133750 148.8
[M+HCOO]- 270.134691 165.8
[M+CH3COO]- 284.150341 187.5
[M+Na-2H]- 246.111156 154.2
[M]+ 225.13594142 144.6
[M]- 225.13703858 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.